2-methoxyethyl 3-[[6-(carbamoylamino)-1-[4-[[2-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-6-[(E)-3-oxobut-1-enyl]phenoxy]methyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate

C46H60ClN3O11 — CID 159927573

About 2-methoxyethyl 3-[[6-(carbamoylamino)-1-[4-[[2-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-6-[(E)-3-oxobut-1-enyl]phenoxy]methyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate

2-methoxyethyl 3-[[6-(carbamoylamino)-1-[4-[[2-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-6-[(E)-3-oxobut-1-enyl]phenoxy]methyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate (PubChem CID 159927573) has the molecular formula C46H60ClN3O11 and a molecular weight of 866.45 g/mol. Its IUPAC name is 2-methoxyethyl 3-[[6-(carbamoylamino)-1-[4-[[2-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-6-[(E)-3-oxobut-1-enyl]phenoxy]methyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[[6-(carbamoylamino)-1-[4-[[2-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-6-[(E)-3-oxobut-1-enyl]phenoxy]methyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
• PubChem CID: 159927573
• Molecular Formula: C46H60ClN3O11
• Molecular Weight: 866.45 g/mol
• Exact Mass: 865.39
• IUPAC Name: 2-methoxyethyl 3-[[6-(carbamoylamino)-1-[4-[[2-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-6-[(E)-3-oxobut-1-enyl]phenoxy]methyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
• SMILES: COCCOC(=O)CC(C(=O)NC(CCCNC(N)=O)C(=O)Cc1ccc(COc2c(/C=C/C(C)=O)ccc(C3(OC)OOC34C3CC5CC(C3)CC4C5)c2Cl)cc1)C(C)C
• InChI: InChI=1S/C46H60ClN3O11/c1-27(2)36(25-40(53)58-18-17-56-4)43(54)50-38(7-6-16-49-44(48)55)39(52)24-29-9-11-30(12-10-29)26-59-42-33(13-8-28(3)51)14-15-37(41(42)47)46(57-5)45(60-61-46)34-20-31-19-32(22-34)23-35(45)21-31/h8-15,27,31-32,34-36,38H,6-7,16-26H2,1-5H3,(H,50,54)(H3,48,49,55)/b13-8+
• InChIKey: NZFIVJVLUDHJRY-MDWZMJQESA-N
• XLogP: 6.37
• TPSA: 190.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.45
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[[6-(carbamoylamino)-1-[4-[[2-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-6-[(E)-3-oxobut-1-enyl]phenoxy]methyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?

The IUPAC name of 2-methoxyethyl 3-[[6-(carbamoylamino)-1-[4-[[2-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-6-[(E)-3-oxobut-1-enyl]phenoxy]methyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate (CID 159927573) is 2-methoxyethyl 3-[[6-(carbamoylamino)-1-[4-[[2-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-6-[(E)-3-oxobut-1-enyl]phenoxy]methyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate.

What is the SMILES notation for 2-methoxyethyl 3-[[6-(carbamoylamino)-1-[4-[[2-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-6-[(E)-3-oxobut-1-enyl]phenoxy]methyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?

The canonical SMILES for 2-methoxyethyl 3-[[6-(carbamoylamino)-1-[4-[[2-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-6-[(E)-3-oxobut-1-enyl]phenoxy]methyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate is COCCOC(=O)CC(C(=O)NC(CCCNC(N)=O)C(=O)Cc1ccc(COc2c(/C=C/C(C)=O)ccc(C3(OC)OOC34C3CC5CC(C3)CC4C5)c2Cl)cc1)C(C)C.

What is the InChIKey of 2-methoxyethyl 3-[[6-(carbamoylamino)-1-[4-[[2-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-6-[(E)-3-oxobut-1-enyl]phenoxy]methyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?

The InChIKey is NZFIVJVLUDHJRY-MDWZMJQESA-N. The full InChI is InChI=1S/C46H60ClN3O11/c1-27(2)36(25-40(53)58-18-17-56-4)43(54)50-38(7-6-16-49-44(48)55)39(52)24-29-9-11-30(12-10-29)26-59-42-33(13-8-28(3)51)14-15-37(41(42)47)46(57-5)45(60-61-46)34-20-31-19-32(22-34)23-35(45)21-31/h8-15,27,31-32,34-36,38H,6-7,16-26H2,1-5H3,(H,50,54)(H3,48,49,55)/b13-8+.

What are the key properties of 2-methoxyethyl 3-[[6-(carbamoylamino)-1-[4-[[2-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-6-[(E)-3-oxobut-1-enyl]phenoxy]methyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?

2-methoxyethyl 3-[[6-(carbamoylamino)-1-[4-[[2-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-6-[(E)-3-oxobut-1-enyl]phenoxy]methyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate has a molecular weight of 866.45 g/mol, XLogP of 6.37, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-[[6-(carbamoylamino)-1-[4-[[2-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-6-[(E)-3-oxobut-1-enyl]phenoxy]methyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 159927573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).